6-cyclopentyl-2-methoxy-3-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 695294
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c2c(ncn1)[nH]cc2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncnc2c1cc[nH]2)C1CCCC1
• InChI: InChI=1S/C20H22N6O2/c1-28-19-12(9-22-18-14-6-7-21-17(14)23-11-24-18)8-15-16(25-19)10-26(20(15)27)13-4-2-3-5-13/h6-8,11,13H,2-5,9-10H2,1H3,(H2,21,22,23,24)
• InChIKey: BBKAPPCYLQMMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-({7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}methyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-2-methoxy-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.446182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4528504
• LogD (pH = 7.4): 1.7817376
• Log P: 2.0121756
• 摩尔折射率: 106.8185 cm^3
• 极化性: 39.71226 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.79
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5